* Info: Detected 2 Lprof instances in o404: processes-per-node/ppn set accordingly.
If this is incorrect, rerun with an explicit value for this setting
* Info: Selecting the 'perf-high-ppn' engine for node o404
* Info: Process launched (host o404, process 359285)
* Info: Process launched (host o404, process 359284)Fri Apr 26 22:45:59 2024: Starting Initialization
Mini-Application Name : CoMD-openmp-mpi
Mini-Application Version : 1.1
Platform:
hostname: o404
kernel name: 'Linux'
kernel release: '4.18.0-477.27.1.el8_8.x86_64'
processor: 'x86_64'
Build:
CC: '/opt/intel/oneapi/mpi/2021.12/bin/mpiicc'
compiler version: 'unknown'
CFLAGS: '-O3 -march=native -fsave-optimization-record -DDO_MPI -O2 -march=haswell -fno-tree-vectorize -fno-openmp-simd -funroll-loops -ffast-math -g -fno-omit-frame-pointer -fcf-protection=none -no-pie -cc=gcc -fopenmp -funroll-loops'
LDFLAGS: ' '
using MPI: true
Threading: OpenMP (56 threads)
Double Precision: true
Run Date/Time: 2024-04-26, 22:45:59
Command Line Parameters:
doeam: 0
potDir: pots
potName: Cu_u6.eam
potType: funcfl
nx: 100
ny: 100
nz: 100
xproc: 2
yproc: 1
zproc: 1
Lattice constant: -1 Angstroms
nSteps: 100
printRate: 10
Time step: 1 fs
Initial Temperature: 600 K
Initial Delta: 0 Angstroms
Simulation data:
Total atoms : 4000000
Min global bounds : [ 0.0000000000, 0.0000000000, 0.0000000000 ]
Max global bounds : [ 361.5000000000, 361.5000000000, 361.5000000000 ]
Decomposition data:
Processors : 2, 1, 1
Local boxes : 31, 62, 62 = 119164
Box size : [ 5.8306451613, 5.8306451613, 5.8306451613 ]
Box factor : [ 1.0074548875, 1.0074548875, 1.0074548875 ]
Max Link Cell Occupancy: 32 of 64
Potential data:
Potential type : Lennard-Jones
Species name : Cu
Atomic number : 29
Mass : 63.55 amu
Lattice Type : FCC
Lattice spacing : 3.615 Angstroms
Cutoff : 5.7875 Angstroms
Epsilon : 0.167 eV
Sigma : 2.315 Angstroms
Initial energy : -1.166063303464, atom count : 4000000
Fri Apr 26 22:46:00 2024: Initialization Finished
Fri Apr 26 22:46:00 2024: Starting simulation
# Performance
# Loop Time(fs) Total Energy Potential Energy Kinetic Energy Temperature (us/atom) # Atoms
0 0.00 -1.166063303464 -1.243619295064 0.077555991600 600.0000 0.0000 4000000
10 10.00 -1.166059650500 -1.233157709949 0.067098059449 519.0938 0.0784 4000000
20 20.00 -1.166048438416 -1.208183014318 0.042134575902 325.9677 0.0851 4000000
30 30.00 -1.166037590737 -1.186586197151 0.020548606414 158.9711 0.0858 4000000
40 40.00 -1.166042093134 -1.183625399859 0.017583306724 136.0305 0.0841 4000000
50 50.00 -1.166051684893 -1.193713710258 0.027662025365 214.0030 0.0855 4000000
60 60.00 -1.166054646931 -1.202662201513 0.036607554582 283.2087 0.0860 4000000
70 70.00 -1.166052143011 -1.204911990844 0.038859847833 300.6332 0.0839 4000000
80 80.00 -1.166048803912 -1.203635015020 0.037586211108 290.7799 0.0860 4000000
90 90.00 -1.166048006780 -1.203820491599 0.037772484818 292.2210 0.0862 4000000
100 100.00 -1.166049793504 -1.206862845060 0.040813051556 315.7439 0.0868 4000000
Fri Apr 26 22:46:17 2024: Ending simulation
Simulation Validation:
Initial energy : -1.166063303464
Final energy : -1.166049793504
eFinal/eInitial : 0.999988
Final atom count : 4000000, no atoms lost
Timings for Rank 0
Timer # Calls Avg/Call (s) Total (s) % Loop
___________________________________________________________________
total 1 17.5160 17.5160 103.27
loop 1 16.9610 16.9610 100.00
timestep 10 1.6960 16.9596 99.99
position 100 0.0064 0.6361 3.75
velocity 200 0.0049 0.9837 5.80
redistribute 101 0.0687 6.9360 40.89
atomHalo 101 0.0332 3.3571 19.79
force 101 0.0835 8.4313 49.71
commHalo 303 0.0063 1.9110 11.27
commReduce 39 0.0015 0.0601 0.35
Timing Statistics Across 2 Ranks:
Timer Rank: Min(s) Rank: Max(s) Avg(s) Stdev(s)
_____________________________________________________________________________
total 0: 17.5160 1: 17.5172 17.5166 0.0006
loop 0: 16.9610 1: 16.9610 16.9610 0.0000
timestep 0: 16.9596 1: 16.9600 16.9598 0.0002
position 0: 0.6361 1: 0.6467 0.6414 0.0053
velocity 0: 0.9837 1: 1.0172 1.0004 0.0168
redistribute 0: 6.9360 1: 7.0382 6.9871 0.0511
atomHalo 1: 2.5851 0: 3.3571 2.9711 0.3860
force 1: 8.3414 0: 8.4313 8.3864 0.0449
commHalo 1: 0.5282 0: 1.9110 1.2196 0.6914
commReduce 1: 0.0435 0: 0.0601 0.0518 0.0083
---------------------------------------------------
Average atom update rate: 0.08 us/atom/task
---------------------------------------------------
---------------------------------------------------
Average all atom update rate: 0.04 us/atom
---------------------------------------------------
---------------------------------------------------
Average atom rate: 23.59 atoms/us
---------------------------------------------------
Fri Apr 26 22:46:17 2024: CoMD Ending
* Info: Process finished (host o404, process 359285)
* Info: Process finished (host o404, process 359284)
Your experiment path is /scratch_na/users/xoserete/qaas_runs/171-416-1926/intel/CoMD/run/oneview_runs/compilers/gcc_8/oneview_results_1714164355/tools/lprof_npsu_run_0
To display your profiling results:
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# LEVEL | REPORT | COMMAND #
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# Functions | Cluster-wide | maqao lprof -df xp=/scratch_na/users/xoserete/qaas_runs/171-416-1926/intel/CoMD/run/oneview_runs/compilers/gcc_8/oneview_results_1714164355/tools/lprof_npsu_run_0 #
# Functions | Per-node | maqao lprof -df -dn xp=/scratch_na/users/xoserete/qaas_runs/171-416-1926/intel/CoMD/run/oneview_runs/compilers/gcc_8/oneview_results_1714164355/tools/lprof_npsu_run_0 #
# Functions | Per-process | maqao lprof -df -dp xp=/scratch_na/users/xoserete/qaas_runs/171-416-1926/intel/CoMD/run/oneview_runs/compilers/gcc_8/oneview_results_1714164355/tools/lprof_npsu_run_0 #
# Functions | Per-thread | maqao lprof -df -dt xp=/scratch_na/users/xoserete/qaas_runs/171-416-1926/intel/CoMD/run/oneview_runs/compilers/gcc_8/oneview_results_1714164355/tools/lprof_npsu_run_0 #
# Loops | Cluster-wide | maqao lprof -dl xp=/scratch_na/users/xoserete/qaas_runs/171-416-1926/intel/CoMD/run/oneview_runs/compilers/gcc_8/oneview_results_1714164355/tools/lprof_npsu_run_0 #
# Loops | Per-node | maqao lprof -dl -dn xp=/scratch_na/users/xoserete/qaas_runs/171-416-1926/intel/CoMD/run/oneview_runs/compilers/gcc_8/oneview_results_1714164355/tools/lprof_npsu_run_0 #
# Loops | Per-process | maqao lprof -dl -dp xp=/scratch_na/users/xoserete/qaas_runs/171-416-1926/intel/CoMD/run/oneview_runs/compilers/gcc_8/oneview_results_1714164355/tools/lprof_npsu_run_0 #
# Loops | Per-thread | maqao lprof -dl -dt xp=/scratch_na/users/xoserete/qaas_runs/171-416-1926/intel/CoMD/run/oneview_runs/compilers/gcc_8/oneview_results_1714164355/tools/lprof_npsu_run_0 #
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